GENERAL INFO
| Title: | tolpyralate_CONF1087_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376067 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O5 | 1.462396 |
| S1 | C15 | 1.781722 |
| S1 | C25 | 1.773586 |
| S1 | O4 | 1.464498 |
| O2 | C16 | 1.352830 |
| O2 | C26 | 1.435087 |
| O3 | C27 | 1.419189 |
| O3 | C21 | 1.334362 |
| O6 | C18 | 1.220699 |
| O7 | C27 | 1.419557 |
| O7 | C32 | 1.332396 |
| O8 | C29 | 1.410120 |
| O8 | C31 | 1.411577 |
| O9 | C32 | 1.312135 |
| O9 | C33 | 1.432262 |
| O10 | C32 | 1.203800 |
| N11 | N12 | 1.345514 |
| N11 | C23 | 1.453846 |
| N11 | C21 | 1.333883 |
| N12 | C24 | 1.309152 |
| C13 | C16 | 1.398776 |
| C13 | C22 | 1.501846 |
| C13 | C14 | 1.396580 |
| C14 | C19 | 1.388902 |
| C14 | C18 | 1.498730 |
| C15 | C16 | 1.395049 |
| C15 | C20 | 1.386543 |
| C17 | C21 | 1.392404 |
| C17 | C24 | 1.411700 |
| C17 | C18 | 1.443770 |
| C19 | C20 | 1.381587 |
| C19 | H34 | 1.081866 |
| C20 | H35 | 1.080520 |
| C22 | H37 | 1.088061 |
| C22 | H38 | 1.091136 |
| C22 | H36 | 1.088779 |
| C23 | H40 | 1.087930 |
| C23 | H39 | 1.088314 |
| C23 | C28 | 1.515895 |
| C24 | H41 | 1.079451 |
| C25 | H44 | 1.086527 |
| C25 | H42 | 1.087922 |
| C25 | H43 | 1.090441 |
| C26 | C29 | 1.508559 |
| C26 | H46 | 1.093150 |
| C26 | H45 | 1.092152 |
| C27 | C30 | 1.501007 |
| C27 | H47 | 1.091104 |
| C28 | H48 | 1.089571 |
| C28 | H50 | 1.089700 |
| C28 | H49 | 1.089554 |
| C29 | H52 | 1.092822 |
| C29 | H51 | 1.097348 |
| C30 | H54 | 1.088484 |
| C30 | H53 | 1.089847 |
| C30 | H55 | 1.088581 |
| C31 | H56 | 1.095986 |
| C31 | H57 | 1.089652 |
| C31 | H58 | 1.094509 |
| C33 | H60 | 1.089190 |
| C33 | H61 | 1.085434 |
| C33 | H59 | 1.089101 |
Solvation input
| CPCM Dielectric | -0.06827049Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98578018 | Eh |
| Nuclear Repulsion | 3893.30943882 | Eh |
| Electronic Energy | -5895.29521900 | Eh |
| One Electron Energy | -10488.10344633 | Eh |
| Two Electron Energy | 4592.80822733 | Eh |
| Potential Energy | -3996.39135517 | Eh |
| Kinetic Energy | 1994.40557499 | Eh |
| Virial Ratio | 2.00380073 | |
| Dispersion correction | -0.036995067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.21201 | 11.67268 | -3.53933 |
| y | -6.50784 | 6.22469 | -0.28316 |
| z | -18.47995 | 16.05942 | -2.42053 |
| μ [Debye] | 10.92264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98578018 | Eh |
| Final Single Point Energy | -2002.02277524 | |
| CPCM Dielectric | -0.06827049 | Eh |
| Nuclear Repulsion | 3893.30943882 | Eh |
| Dispersion correction | -0.036995067 | Eh |
Report data
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